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Compound Detail

CHEMBL561073

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COc1cc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)ccc1OCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL561073
Phase Preclinical
Structure Type MOL
InChI Key BLTLXYPXNRPQJN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
9
PK Parameters
4
Publications
0
Known Names

Molecular Properties

452.4
MW (Da)
4.38
ALogP
6
HBA
2
HBD
80.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19F3N2O4S
MW 452.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.54

Activity Summary

IC50 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA desaturase 1
CHEMBL5353
 IC50 8.52 8.52 3.0 1
Stearoyl-CoA desaturase
CHEMBL5555
 IC50 8.0 8.0 10.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 24000.0 ng.hr.mL-1 Mus musculus
AUC 150.0 ng.hr.mL-1 Mus musculus
CL 3.4 mL.min-1.kg-1 Mus musculus
Cmax 154.71 nM Mus musculus
F 0.2 % Mus musculus
T1/2 1.4 hr Mus musculus
T1/2 1.3 hr Mus musculus
Tmax 0.5 hr Mus musculus
Vd 0.42 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA desaturase 1 IC50 = 3.0 nM 8.52 Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate t... 19540759
Stearoyl-CoA desaturase IC50 = 10.0 nM 8.0 Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate t... 19540759

Literature References

PubMed DOI Target Context # Activities
19540759 10.1016/j.bmcl.2009.05.119 Mus musculus 9
19540759 10.1016/j.bmcl.2009.05.119 Acyl-CoA desaturase 1 1
19540759 10.1016/j.bmcl.2009.05.119 Stearoyl-CoA desaturase 1
19540759 10.1016/j.bmcl.2009.05.119 Acyl-CoA 6-desaturase 1

Data from ChEMBL 36 via Core Engine